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NCID-ZINC01570663

 MMsINC code: MMs02230950
Type: Neutral
Formula: C16H30O
SMILES:   OCCCCCCCCCCCC1CCC=C1
InChI:   InChI=1/C16H30O/c17-15-11-7-5-3-1-2-4-6-8-12-16-13-9-10-14-16/h9,13,16-17H,1-8,10-12,14-15H2/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.415 g/mol  logS: -5.34848  SlogP: 4.8459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201711  Sterimol/B1: 2.66611  Sterimol/B2: 3.22267  Sterimol/B3: 3.4399
  Sterimol/B4: 3.57368  Sterimol/L: 21.4623 
 
 Surface and Volume Properties
  Accessible surface: 591.204  Positive charged surface: 477.004  Negative charged surface: 114.2  Volume: 286
  Hydrophobic surface: 501.522  Hydrophilic surface: 89.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.